{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_12_12" } "basis-atom-coordinates" { "source-value" [ [ 0.492324 0.189397 0.580577 ] [ 0.007676 0.689397 0.669423 ] [ 0.798763 0.295039 0.680904 ] [ 0.603032 0.916793 0.707781 ] [ 0.189397 0.492324 0.419423 ] [ 0.398564 0.704688 0.945259 ] [ 0.989806 0.100546 0.440584 ] [ 0.795039 0.701237 0.430904 ] [ 0.701237 0.795039 0.569096 ] [ 0.298763 0.204961 0.069096 ] [ 0.704688 0.398564 0.054741 ] [ 0.916793 0.603032 0.292219 ] [ 0.510194 0.600546 0.809416 ] [ 0.810603 0.507676 0.919423 ] [ 0.204688 0.101436 0.695259 ] [ 0.010194 0.899454 0.940584 ] [ 0.204961 0.298763 0.930904 ] [ 0.101436 0.204688 0.304741 ] [ 0.507676 0.810603 0.080577 ] [ 0.795312 0.898564 0.195259 ] [ 0.396968 0.083207 0.207781 ] [ 0.992324 0.310603 0.169423 ] [ 0.083207 0.396968 0.792219 ] [ 0.295312 0.601436 0.554741 ] [ 0.899454 0.010194 0.059416 ] [ 0.583207 0.103032 0.957781 ] [ 0.489806 0.399454 0.309416 ] [ 0.896968 0.416793 0.542219 ] [ 0.103032 0.583207 0.042219 ] [ 0.201237 0.704961 0.180904 ] [ 0.399454 0.489806 0.690584 ] [ 0.704961 0.201237 0.819096 ] [ 0.600546 0.510194 0.190584 ] [ 0.295039 0.798763 0.319096 ] [ 0.310603 0.992324 0.830577 ] [ 0.898564 0.795312 0.804741 ] [ 0.601436 0.295312 0.445259 ] [ 0.416793 0.896968 0.457781 ] [ 0.100546 0.989806 0.559416 ] [ 0.689397 0.007676 0.330577 ] [ 0.904205 0.212523 0.96905 ] [ 0.370688 0.501981 0.110822 ] [ 0.595795 0.712523 0.28095 ] [ 0.081642 0.918358 0.25 ] [ 0.498019 0.629312 0.389178 ] [ 0.870688 0.998019 0.639178 ] [ 0.918358 0.081642 0.75 ] [ 0.628808 0.124189 0.116706 ] [ 0.787477 0.095795 0.53095 ] [ 0.287477 0.404205 0.21905 ] [ 0.404205 0.287477 0.78095 ] [ 0.124189 0.628808 0.883294 ] [ 0.29173 0.200182 0.4762 ] [ 0.624189 0.871192 0.866706 ] [ 0.20827 0.700182 0.7738 ] [ 0.001981 0.129312 0.860822 ] [ 0.418358 0.418358 0 ] [ 0.712523 0.595795 0.71905 ] [ 0.871192 0.624189 0.133294 ] [ 0.875811 0.371192 0.383294 ] [ 0.700182 0.20827 0.2262 ] [ 0.79173 0.299818 0.2738 ] [ 0.128808 0.375811 0.633294 ] [ 0.799818 0.70827 0.0238 ] [ 0.212523 0.904205 0.03095 ] [ 0.998019 0.870688 0.360822 ] [ 0.095795 0.787477 0.46905 ] [ 0.371192 0.875811 0.616706 ] [ 0.129312 0.001981 0.139178 ] [ 0.501981 0.370688 0.889178 ] [ 0.70827 0.799818 0.9762 ] [ 0.629312 0.498019 0.610822 ] [ 0.299818 0.79173 0.7262 ] [ 0.581642 0.581642 0.5 ] [ 0.375811 0.128808 0.366706 ] [ 0.200182 0.29173 0.5238 ] [ 0.301201 0.994162 0.928562 ] [ 0.408873 0.505562 0.05236 ] [ 0.70874 0.002506 0.484879 ] [ 0.801201 0.505838 0.821438 ] [ 0.908873 0.994438 0.69764 ] [ 0.892746 0.398876 0.441812 ] [ 0.698799 0.005838 0.428562 ] [ 0.005838 0.698799 0.571438 ] [ 0.994162 0.301201 0.071438 ] [ 0.090899 0.800184 0.408102 ] [ 0.409101 0.300184 0.841898 ] [ 0.005562 0.091127 0.80236 ] [ 0.800184 0.090899 0.591898 ] [ 0.997494 0.29126 0.015121 ] [ 0.316117 0.80033 0.666867 ] [ 0.590899 0.699816 0.341898 ] [ 0.497494 0.20874 0.734879 ] [ 0.601124 0.107254 0.058188 ] [ 0.19967 0.683883 0.833133 ] [ 0.107254 0.601124 0.941812 ] [ 0.607254 0.898876 0.808188 ] [ 0.091127 0.005562 0.19764 ] [ 0.20874 0.497494 0.265121 ] [ 0.699816 0.590899 0.658102 ] [ 0.002506 0.70874 0.515121 ] [ 0.69967 0.816117 0.916867 ] [ 0.300184 0.409101 0.158102 ] [ 0.494162 0.198799 0.678562 ] [ 0.505838 0.801201 0.178562 ] [ 0.994438 0.908873 0.30236 ] [ 0.398876 0.892746 0.558188 ] [ 0.101124 0.392746 0.691812 ] [ 0.502506 0.79126 0.234879 ] [ 0.198799 0.494162 0.321438 ] [ 0.909101 0.199816 0.908102 ] [ 0.816117 0.69967 0.083133 ] [ 0.79126 0.502506 0.765121 ] [ 0.898876 0.607254 0.191812 ] [ 0.183883 0.30033 0.583133 ] [ 0.591127 0.494438 0.55236 ] [ 0.199816 0.909101 0.091898 ] [ 0.505562 0.408873 0.94764 ] [ 0.392746 0.101124 0.308188 ] [ 0.29126 0.997494 0.984879 ] [ 0.80033 0.316117 0.333133 ] [ 0.494438 0.591127 0.44764 ] [ 0.30033 0.183883 0.416867 ] [ 0.683883 0.19967 0.166867 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.31673863 "source-unit" "angstrom" } "c" { "source-value" 24.67878851 "source-unit" "angstrom" } }